REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2eeh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSDI IHSVRVEKSP AGRLGFSVRG GSEHGLGIFV SKVEEGSSAE DATA SEQUENCE RAGLCVGDKI TEVNGLSLES TTMGSAVKVL TSSSRLHMMV RRMGSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.500 116.199 115.700 -0.002 0.000 2.438 2 S HA 0.318 4.787 4.470 -0.001 0.000 0.316 2 S C -0.216 174.383 174.600 -0.002 0.000 1.084 2 S CA -0.377 57.822 58.200 -0.001 0.000 1.107 2 S CB 1.117 64.316 63.200 -0.002 0.000 0.981 2 S HN -0.159 8.150 8.310 -0.002 0.000 0.466 3 S N 4.863 120.563 115.700 -0.001 0.000 2.578 3 S HA 0.205 4.674 4.470 -0.002 0.000 0.283 3 S C 0.417 175.016 174.600 -0.001 0.000 1.195 3 S CA -0.189 58.011 58.200 -0.001 0.000 1.050 3 S CB 1.268 64.467 63.200 -0.001 0.000 1.012 3 S HN 0.320 8.630 8.310 -0.001 0.000 0.511 4 G N 2.004 110.803 108.800 -0.002 0.000 2.488 4 G HA2 0.151 4.111 3.960 -0.001 0.000 0.318 4 G HA3 0.151 4.110 3.960 -0.002 0.000 0.318 4 G C -1.348 173.551 174.900 -0.001 0.000 1.188 4 G CA -0.084 45.015 45.100 -0.001 0.000 0.944 4 G HN 0.059 8.348 8.290 -0.002 0.000 0.495 5 S N -0.758 114.942 115.700 -0.001 0.000 2.658 5 S HA 0.130 4.600 4.470 -0.000 0.000 0.312 5 S C -1.048 173.552 174.600 0.001 0.000 1.006 5 S CA -0.073 58.127 58.200 0.000 0.000 0.855 5 S CB 0.594 63.795 63.200 0.000 0.000 1.053 5 S HN 0.609 8.919 8.310 -0.000 0.000 0.455 6 S N 0.495 116.195 115.700 0.001 0.000 3.657 6 S HA -0.204 4.267 4.470 0.002 0.000 0.793 6 S C -0.577 174.025 174.600 0.002 0.000 1.375 6 S CA 0.591 58.792 58.200 0.002 0.000 1.212 6 S CB -0.064 63.138 63.200 0.003 0.000 0.468 6 S HN 0.474 8.785 8.310 0.000 0.000 0.550 7 G N 0.889 109.691 108.800 0.003 0.000 2.529 7 G HA2 0.240 4.201 3.960 0.002 0.000 0.277 7 G HA3 0.240 4.204 3.960 0.005 0.000 0.277 7 G C -1.580 173.324 174.900 0.006 0.000 1.383 7 G CA 0.476 45.579 45.100 0.004 0.000 1.050 7 G HN 0.359 8.651 8.290 0.004 0.000 0.526 8 S N -2.407 113.298 115.700 0.009 0.000 2.595 8 S HA 0.041 4.518 4.470 0.012 0.000 0.270 8 S C -2.090 172.522 174.600 0.020 0.000 1.145 8 S CA -0.840 57.367 58.200 0.012 0.000 0.825 8 S CB 0.797 64.001 63.200 0.008 0.000 1.107 8 S HN -0.224 8.092 8.310 0.010 0.000 0.461 9 D N 1.658 122.071 120.400 0.021 0.000 2.458 9 D HA -0.003 4.786 4.640 0.042 -0.123 0.243 9 D C -0.678 175.644 176.300 0.037 0.000 1.146 9 D CA 0.720 54.738 54.000 0.031 0.000 0.877 9 D CB 0.289 41.100 40.800 0.018 0.000 1.176 9 D HN 0.059 8.438 8.370 0.016 0.000 0.461 10 I N 1.573 122.186 120.570 0.071 0.000 2.934 10 I HA 0.202 4.398 4.170 0.043 0.000 0.306 10 I C -0.973 175.238 176.117 0.157 0.000 1.110 10 I CA -1.280 60.065 61.300 0.076 0.000 1.019 10 I CB 3.818 41.841 38.000 0.038 0.000 1.227 10 I HN 0.101 8.376 8.210 0.108 0.000 0.434 11 I N 1.668 122.308 120.570 0.117 0.000 2.532 11 I HA 0.354 4.776 4.170 0.138 -0.170 0.292 11 I C 0.164 176.427 176.117 0.244 0.000 1.014 11 I CA -1.340 60.047 61.300 0.145 0.000 1.340 11 I CB 0.653 38.677 38.000 0.041 0.000 1.422 11 I HN 0.008 8.253 8.210 0.059 0.000 0.528 12 H N 6.049 125.095 119.070 -0.040 0.000 2.463 12 H HA 0.294 4.832 4.556 -0.029 0.000 0.332 12 H C -0.952 174.358 175.328 -0.029 0.000 1.127 12 H CA -1.330 54.697 56.048 -0.035 0.000 1.238 12 H CB 2.275 32.013 29.762 -0.040 0.000 1.478 12 H HN 0.027 8.433 8.280 0.210 0.000 0.499 13 S N 2.264 118.013 115.700 0.082 0.000 2.449 13 S HA 0.612 5.133 4.470 0.085 0.000 0.310 13 S C -1.211 173.439 174.600 0.084 0.000 1.096 13 S CA -1.120 57.127 58.200 0.078 0.000 1.095 13 S CB 1.088 64.318 63.200 0.050 0.000 1.007 13 S HN 0.304 8.635 8.310 0.035 0.000 0.474 14 V N 1.929 121.906 119.914 0.106 0.000 3.012 14 V HA 0.351 4.479 4.120 0.012 0.000 0.307 14 V C -2.696 173.378 176.094 -0.032 0.000 1.166 14 V CA -2.006 60.306 62.300 0.020 0.000 0.974 14 V CB 3.379 35.178 31.823 -0.041 0.000 1.040 14 V HN -0.361 7.933 8.190 0.173 0.000 0.428 15 R N 5.800 126.234 120.500 -0.110 0.000 2.468 15 R HA 0.679 5.107 4.340 -0.298 -0.267 0.302 15 R C -1.115 175.110 176.300 -0.125 0.000 1.041 15 R CA -1.477 54.495 56.100 -0.214 0.000 0.899 15 R CB 1.825 31.963 30.300 -0.270 0.000 1.167 15 R HN 0.004 8.227 8.270 -0.077 0.000 0.483 16 V N 3.988 123.840 119.914 -0.103 0.000 2.539 16 V HA 0.057 4.164 4.120 -0.022 0.000 0.292 16 V C -0.770 175.322 176.094 -0.003 0.000 1.045 16 V CA -1.111 61.172 62.300 -0.028 0.000 0.945 16 V CB 2.014 33.845 31.823 0.014 0.000 0.993 16 V HN -0.246 7.872 8.190 -0.120 0.000 0.464 17 E N 4.876 125.086 120.200 0.017 0.000 2.250 17 E HA 0.113 4.462 4.350 -0.003 0.000 0.265 17 E C -0.332 176.290 176.600 0.037 0.000 1.033 17 E CA -1.189 55.219 56.400 0.014 0.000 0.888 17 E CB 2.959 32.662 29.700 0.004 0.000 1.151 17 E HN 0.266 8.642 8.360 0.027 0.000 0.412 18 K N 0.315 120.729 120.400 0.023 0.000 2.132 18 K HA 0.029 4.369 4.320 0.033 0.000 0.240 18 K C -0.717 175.894 176.600 0.018 0.000 1.036 18 K CA 0.274 56.575 56.287 0.023 0.000 0.888 18 K CB 0.531 33.039 32.500 0.014 0.000 1.071 18 K HN 0.272 8.529 8.250 0.012 0.000 0.502 19 S N -1.083 114.624 115.700 0.010 0.000 2.627 19 S HA 0.293 4.767 4.470 0.007 0.000 0.283 19 S C -1.258 173.341 174.600 -0.001 0.000 1.127 19 S CA -2.537 55.666 58.200 0.005 0.000 0.863 19 S CB 1.240 64.440 63.200 0.001 0.000 1.121 19 S HN -0.034 8.280 8.310 0.007 0.000 0.479 20 P HA 0.103 4.521 4.420 -0.003 0.000 0.212 20 P C -1.218 176.078 177.300 -0.007 0.000 1.179 20 P CA 0.682 63.779 63.100 -0.004 0.000 0.898 20 P CB 0.777 32.475 31.700 -0.002 0.000 0.775 21 A N -1.297 121.517 122.820 -0.009 0.000 2.515 21 A HA 0.054 4.364 4.320 -0.015 0.000 0.298 21 A C -1.799 175.774 177.584 -0.018 0.000 1.059 21 A CA -0.158 51.871 52.037 -0.013 0.000 0.698 21 A CB 1.248 20.242 19.000 -0.011 0.000 1.289 21 A HN -0.413 7.733 8.150 -0.008 0.000 0.404 22 G N 0.832 109.617 108.800 -0.025 0.000 2.906 22 G HA2 -0.154 3.787 3.960 -0.032 0.000 0.686 22 G HA3 -0.154 3.790 3.960 -0.027 0.000 0.686 22 G C -1.186 173.682 174.900 -0.053 0.000 1.170 22 G CA -0.810 44.271 45.100 -0.033 0.000 0.775 22 G HN -0.009 8.266 8.290 -0.026 0.000 0.630 23 R N 1.777 122.236 120.500 -0.069 0.000 2.715 23 R HA -0.255 4.019 4.340 -0.111 0.000 0.266 23 R C -0.104 176.103 176.300 -0.155 0.000 0.981 23 R CA -0.067 55.964 56.100 -0.115 0.000 1.105 23 R CB 0.468 30.695 30.300 -0.122 0.000 0.953 23 R HN 0.085 8.320 8.270 -0.058 0.000 0.432 24 L N 0.068 121.132 121.223 -0.265 0.000 2.535 24 L HA -0.245 3.993 4.340 -0.169 0.000 0.301 24 L C 1.719 178.448 176.870 -0.235 0.000 1.275 24 L CA 0.951 55.584 54.840 -0.344 0.000 0.843 24 L CB 0.062 41.623 42.059 -0.829 0.000 1.094 24 L HN -0.052 8.002 8.230 -0.293 0.000 0.532 25 G N -0.565 108.230 108.800 -0.009 0.000 2.516 25 G HA2 -0.315 3.675 3.960 0.050 0.000 0.221 25 G HA3 -0.315 3.756 3.960 0.185 0.000 0.221 25 G C -1.468 173.538 174.900 0.176 0.000 1.107 25 G CA 1.683 46.851 45.100 0.114 0.000 0.747 25 G HN 0.631 8.967 8.290 0.077 0.000 0.567 26 F N -5.945 114.007 119.950 0.005 0.000 2.561 26 F HA 0.428 4.960 4.527 0.009 0.000 0.321 26 F C -2.090 173.717 175.800 0.012 0.000 1.065 26 F CA -4.142 53.863 58.000 0.008 0.000 0.934 26 F CB 2.498 41.502 39.000 0.007 0.000 1.215 26 F HN -0.882 7.204 8.300 -0.275 0.049 0.471 27 S N 0.939 116.686 115.700 0.080 0.000 2.437 27 S HA 0.389 4.785 4.470 -0.125 0.000 0.305 27 S C -1.042 173.617 174.600 0.100 0.000 1.109 27 S CA -1.526 56.674 58.200 0.000 0.000 1.099 27 S CB 1.245 64.453 63.200 0.013 0.000 1.004 27 S HN 0.884 9.171 8.310 0.169 0.125 0.475 28 V N 1.992 121.941 119.914 0.060 0.000 2.732 28 V HA 0.890 5.267 4.120 0.184 -0.147 0.310 28 V C -0.795 175.354 176.094 0.091 0.000 1.053 28 V CA -2.348 60.031 62.300 0.132 0.000 0.957 28 V CB 2.838 34.759 31.823 0.163 0.000 1.018 28 V HN 0.199 8.368 8.190 -0.034 0.000 0.452 29 R N 1.644 122.220 120.500 0.126 0.000 2.807 29 R HA 0.328 4.700 4.340 0.054 0.000 0.276 29 R C -1.126 175.233 176.300 0.098 0.000 0.979 29 R CA -1.359 54.791 56.100 0.082 0.000 0.928 29 R CB 2.220 32.551 30.300 0.052 0.000 1.191 29 R HN 0.940 9.198 8.270 0.186 0.124 0.471 30 G N 0.014 108.841 108.800 0.045 0.000 2.795 30 G HA2 -0.336 3.630 3.960 0.010 0.000 0.664 30 G HA3 -0.336 3.639 3.960 0.026 0.000 0.664 30 G C -1.389 173.559 174.900 0.079 0.000 1.381 30 G CA -0.736 44.388 45.100 0.040 0.000 0.853 30 G HN 0.234 8.539 8.290 0.025 0.000 0.545 31 G N -2.949 105.898 108.800 0.079 0.000 2.565 31 G HA2 -0.011 4.090 3.960 0.096 0.000 0.142 31 G HA3 -0.011 3.987 3.960 0.063 0.000 0.142 31 G C -1.883 173.064 174.900 0.078 0.000 1.181 31 G CA 0.105 45.254 45.100 0.081 0.000 1.066 31 G HN -0.127 8.205 8.290 0.069 0.000 0.530 32 S N 1.266 117.002 115.700 0.059 0.000 2.399 32 S HA 0.059 4.565 4.470 0.060 0.000 0.301 32 S C -0.383 174.244 174.600 0.044 0.000 1.093 32 S CA 0.315 58.546 58.200 0.051 0.000 1.077 32 S CB -1.694 61.529 63.200 0.038 0.000 0.980 32 S HN 0.062 8.402 8.310 0.050 0.000 0.494 33 E N 5.423 125.654 120.200 0.053 0.000 2.241 33 E HA -0.065 4.291 4.350 0.010 0.000 0.264 33 E C 0.253 176.862 176.600 0.016 0.000 1.091 33 E CA 0.668 57.090 56.400 0.037 0.000 1.872 33 E CB 0.698 30.435 29.700 0.062 0.000 3.264 33 E HN 0.594 8.994 8.360 0.067 0.000 1.030 34 H N -0.734 118.334 119.070 -0.002 0.000 2.344 34 H HA 0.166 4.717 4.556 -0.008 0.000 0.307 34 H C 0.717 176.047 175.328 0.003 0.000 1.057 34 H CA 1.128 57.171 56.048 -0.008 0.000 1.373 34 H CB 1.464 31.210 29.762 -0.028 0.000 1.421 34 H HN 0.052 8.453 8.280 0.201 0.000 0.532 35 G N -0.759 108.126 108.800 0.142 0.000 2.867 35 G HA2 -0.256 3.757 3.960 0.088 0.000 0.182 35 G HA3 -0.256 3.752 3.960 0.080 0.000 0.182 35 G C -1.086 173.886 174.900 0.120 0.000 1.029 35 G CA 0.035 45.196 45.100 0.102 0.000 1.093 35 G HN -0.007 8.374 8.290 0.152 0.000 0.585 36 L N -4.276 117.036 121.223 0.148 0.000 2.678 36 L HA 0.715 5.187 4.340 0.220 0.000 0.211 36 L C -0.332 176.780 176.870 0.403 0.000 1.043 36 L CA -0.429 54.556 54.840 0.241 0.000 0.881 36 L CB 0.902 42.984 42.059 0.039 0.000 1.361 36 L HN -0.200 8.117 8.230 0.144 0.000 0.484 37 G N -1.868 107.120 108.800 0.313 0.000 2.348 37 G HA2 -0.211 3.867 3.960 0.147 0.000 0.199 37 G HA3 -0.211 3.914 3.960 0.176 -0.060 0.199 37 G C -2.249 172.820 174.900 0.282 0.000 1.235 37 G CA -0.566 44.673 45.100 0.233 0.000 1.264 37 G HN -0.844 7.584 8.290 0.231 0.000 0.543 38 I N 1.671 122.350 120.570 0.182 0.000 2.418 38 I HA 0.379 4.717 4.170 0.280 0.000 0.287 38 I C -2.018 174.157 176.117 0.096 0.000 1.008 38 I CA -2.330 59.085 61.300 0.192 0.000 1.104 38 I CB 0.420 38.484 38.000 0.107 0.000 1.264 38 I HN -0.389 7.833 8.210 0.021 0.000 0.438 39 F N 5.989 125.962 119.950 0.039 0.000 2.532 39 F HA 0.199 4.738 4.527 0.021 0.000 0.321 39 F C -1.183 174.650 175.800 0.055 0.000 1.089 39 F CA -1.854 56.164 58.000 0.031 0.000 0.926 39 F CB 3.366 42.373 39.000 0.012 0.000 1.168 39 F HN 0.362 8.958 8.300 0.493 0.000 0.459 40 V N 1.525 121.548 119.914 0.181 0.000 2.686 40 V HA 0.119 4.506 4.120 0.207 -0.142 0.295 40 V C 0.104 176.287 176.094 0.148 0.000 1.055 40 V CA -0.061 62.338 62.300 0.165 0.000 1.050 40 V CB -0.688 31.198 31.823 0.105 0.000 0.984 40 V HN 0.411 8.555 8.190 0.098 0.104 0.482 41 S N 6.637 122.413 115.700 0.127 0.000 2.891 41 S HA 0.166 4.687 4.470 0.085 0.000 0.247 41 S C -0.295 174.348 174.600 0.072 0.000 1.063 41 S CA 0.314 58.567 58.200 0.087 0.000 0.857 41 S CB 1.766 65.006 63.200 0.066 0.000 0.800 41 S HN 0.983 9.268 8.310 0.139 0.109 0.540 42 K N 0.735 121.183 120.400 0.079 0.000 2.444 42 K HA 0.369 4.725 4.320 0.060 0.000 0.252 42 K C -2.430 174.228 176.600 0.096 0.000 0.993 42 K CA -0.985 55.343 56.287 0.068 0.000 0.847 42 K CB 4.567 37.093 32.500 0.044 0.000 1.340 42 K HN -0.731 7.574 8.250 0.092 0.000 0.446 43 V N 1.782 121.745 119.914 0.082 0.000 2.509 43 V HA 0.069 4.279 4.120 0.150 0.000 0.289 43 V C -1.546 174.590 176.094 0.071 0.000 1.026 43 V CA -0.728 61.634 62.300 0.104 0.000 0.872 43 V CB 2.596 34.478 31.823 0.098 0.000 1.017 43 V HN 0.344 8.570 8.190 0.061 0.000 0.436 44 E N 7.354 127.594 120.200 0.066 0.000 2.598 44 E HA -0.319 4.049 4.350 0.030 0.000 0.273 44 E C -0.118 176.507 176.600 0.040 0.000 1.029 44 E CA 1.299 57.724 56.400 0.042 0.000 0.985 44 E CB 1.122 30.842 29.700 0.033 0.000 0.988 44 E HN -0.132 8.274 8.360 0.076 0.000 0.460 45 E N 0.852 121.068 120.200 0.028 0.000 2.343 45 E HA -0.105 4.261 4.350 0.027 0.000 0.269 45 E C 0.434 177.047 176.600 0.022 0.000 1.047 45 E CA 0.703 57.117 56.400 0.024 0.000 0.874 45 E CB 0.443 30.154 29.700 0.018 0.000 1.033 45 E HN 0.077 8.450 8.360 0.022 0.000 0.409 46 G N 3.204 112.016 108.800 0.020 0.000 2.361 46 G HA2 -0.395 3.575 3.960 0.016 0.000 0.294 46 G HA3 -0.395 3.574 3.960 0.014 0.000 0.294 46 G C -0.391 174.522 174.900 0.021 0.000 1.004 46 G CA 1.212 46.323 45.100 0.018 0.000 0.870 46 G HN 0.474 8.776 8.290 0.020 0.000 0.510 47 S N -2.164 113.554 115.700 0.030 0.000 2.738 47 S HA 0.192 4.681 4.470 0.031 0.000 0.284 47 S C 0.720 175.344 174.600 0.041 0.000 1.146 47 S CA -0.758 57.465 58.200 0.039 0.000 0.997 47 S CB 2.593 65.826 63.200 0.056 0.000 1.081 47 S HN -0.887 7.429 8.310 0.034 0.014 0.553 48 S N 1.160 116.890 115.700 0.050 0.000 2.428 48 S HA -0.175 4.310 4.470 0.026 0.000 0.230 48 S C 1.565 176.193 174.600 0.046 0.000 1.014 48 S CA 3.192 61.417 58.200 0.042 0.000 0.957 48 S CB -0.280 62.946 63.200 0.044 0.000 0.784 48 S HN 0.625 8.970 8.310 0.057 0.000 0.499 49 A N 2.091 124.964 122.820 0.087 0.000 1.845 49 A HA -0.364 3.966 4.320 0.017 0.000 0.215 49 A C 1.210 178.809 177.584 0.025 0.000 1.195 49 A CA 3.520 55.600 52.037 0.072 0.000 0.616 49 A CB -0.878 18.245 19.000 0.206 0.000 0.832 49 A HN 0.560 8.766 8.150 0.119 0.015 0.443 50 E N -2.315 117.911 120.200 0.043 0.000 2.171 50 E HA -0.341 4.247 4.350 0.024 -0.224 0.197 50 E C 2.277 178.884 176.600 0.013 0.000 0.997 50 E CA 2.922 59.338 56.400 0.027 0.000 0.810 50 E CB -0.051 29.667 29.700 0.031 0.000 0.738 50 E HN -0.348 8.050 8.360 0.063 0.000 0.467 51 R N -3.179 117.328 120.500 0.012 0.000 2.100 51 R HA -0.128 4.214 4.340 0.004 0.000 0.220 51 R C 1.875 178.171 176.300 -0.007 0.000 1.091 51 R CA 1.539 57.641 56.100 0.004 0.000 0.986 51 R CB 0.140 30.443 30.300 0.005 0.000 0.888 51 R HN -0.767 7.405 8.270 0.020 0.110 0.444 52 A N -3.697 119.115 122.820 -0.013 0.000 2.070 52 A HA -0.164 4.137 4.320 -0.032 0.000 0.220 52 A C -0.041 177.524 177.584 -0.032 0.000 1.159 52 A CA 1.809 53.827 52.037 -0.033 0.000 0.656 52 A CB 0.555 19.523 19.000 -0.054 0.000 0.800 52 A HN 0.222 8.148 8.150 -0.006 0.220 0.453 53 G N -4.384 104.402 108.800 -0.023 0.000 2.229 53 G HA2 -0.238 3.718 3.960 -0.005 0.000 0.189 53 G HA3 -0.238 3.715 3.960 -0.011 0.000 0.189 53 G C -0.683 174.205 174.900 -0.019 0.000 1.000 53 G CA -0.457 44.634 45.100 -0.014 0.000 0.663 53 G HN -0.222 7.917 8.290 -0.017 0.141 0.493 54 L N 0.232 121.424 121.223 -0.052 0.000 2.410 54 L HA 0.026 4.319 4.340 -0.079 0.000 0.273 54 L C -1.671 175.188 176.870 -0.019 0.000 1.144 54 L CA 0.838 55.630 54.840 -0.079 0.000 0.863 54 L CB 0.654 42.590 42.059 -0.206 0.000 1.140 54 L HN -0.314 7.828 8.230 -0.062 0.051 0.463 55 C N 4.774 124.070 119.300 -0.006 0.000 3.336 55 C HA 0.232 4.710 4.460 0.031 0.000 0.352 55 C C -1.958 173.049 174.990 0.028 0.000 1.567 55 C CA -1.833 57.197 59.018 0.020 0.000 1.328 55 C CB 3.837 31.590 27.740 0.022 0.000 1.922 55 C HN 0.464 8.683 8.230 -0.019 0.000 0.439 56 V N 2.006 121.942 119.914 0.037 0.000 2.583 56 V HA -0.123 4.029 4.120 0.054 0.000 0.287 56 V C 0.816 176.930 176.094 0.035 0.000 1.051 56 V CA 1.288 63.614 62.300 0.043 0.000 1.010 56 V CB -0.018 31.830 31.823 0.043 0.000 0.988 56 V HN 0.088 8.300 8.190 0.035 0.000 0.478 57 G N 7.396 116.220 108.800 0.041 0.000 2.288 57 G HA2 -0.298 3.692 3.960 0.050 0.000 0.205 57 G HA3 -0.298 3.680 3.960 0.030 0.000 0.205 57 G C -1.645 173.262 174.900 0.012 0.000 1.071 57 G CA -0.282 44.839 45.100 0.036 0.000 0.788 57 G HN 0.774 9.097 8.290 0.055 0.000 0.491 58 D N -1.386 119.016 120.400 0.004 0.000 2.602 58 D HA 0.357 4.942 4.640 -0.091 0.000 0.236 58 D C -2.485 173.759 176.300 -0.094 0.000 1.209 58 D CA -0.513 53.446 54.000 -0.069 0.000 0.831 58 D CB 3.674 44.416 40.800 -0.097 0.000 1.478 58 D HN -0.552 7.839 8.370 0.034 0.000 0.438 59 K N 1.450 121.708 120.400 -0.237 0.000 2.463 59 K HA 0.260 4.334 4.320 -0.409 0.000 0.255 59 K C -1.707 174.643 176.600 -0.417 0.000 0.942 59 K CA -0.927 55.061 56.287 -0.498 0.000 0.814 59 K CB 2.323 34.198 32.500 -1.041 0.000 1.122 59 K HN 0.276 8.375 8.250 -0.251 0.000 0.425 60 I N 7.743 128.122 120.570 -0.319 0.000 2.421 60 I HA -0.098 3.955 4.170 -0.196 0.000 0.291 60 I C -0.440 175.549 176.117 -0.215 0.000 1.089 60 I CA 0.787 61.962 61.300 -0.208 0.000 1.354 60 I CB -0.302 37.633 38.000 -0.109 0.000 1.413 60 I HN 0.118 8.169 8.210 -0.266 0.000 0.513 61 T N 4.442 118.888 114.554 -0.180 0.000 3.031 61 T HA 0.011 4.270 4.350 -0.152 0.000 0.254 61 T C 0.063 174.721 174.700 -0.071 0.000 1.060 61 T CA 0.883 62.901 62.100 -0.136 0.000 1.135 61 T CB 0.995 69.786 68.868 -0.128 0.000 0.896 61 T HN 0.185 8.325 8.240 -0.167 0.000 0.472 62 E N 0.305 120.469 120.200 -0.060 0.000 2.412 62 E HA 0.542 4.978 4.350 -0.017 -0.097 0.279 62 E C -3.168 173.422 176.600 -0.016 0.000 0.984 62 E CA -0.720 55.663 56.400 -0.028 0.000 0.788 62 E CB 4.222 33.907 29.700 -0.025 0.000 1.277 62 E HN -0.717 7.598 8.360 -0.075 0.000 0.455 63 V N 1.476 121.395 119.914 0.008 0.000 3.000 63 V HA 0.534 4.839 4.120 0.032 -0.165 0.300 63 V C -1.610 174.510 176.094 0.044 0.000 1.251 63 V CA -2.061 60.257 62.300 0.029 0.000 0.972 63 V CB 3.899 35.743 31.823 0.035 0.000 1.065 63 V HN 0.692 8.781 8.190 0.011 0.107 0.431 64 N N 5.686 124.427 118.700 0.069 0.000 2.661 64 N HA -0.427 4.373 4.740 0.101 0.000 0.249 64 N C 0.147 175.683 175.510 0.042 0.000 1.142 64 N CA 1.781 54.873 53.050 0.069 0.000 0.727 64 N CB -0.296 38.224 38.487 0.056 0.000 1.099 64 N HN 0.578 8.895 8.380 0.098 0.122 0.558 65 G N -4.010 104.806 108.800 0.028 0.000 2.363 65 G HA2 -0.535 3.601 3.960 -0.002 0.000 0.238 65 G HA3 -0.535 3.431 3.960 0.010 0.000 0.238 65 G C -0.472 174.433 174.900 0.009 0.000 1.062 65 G CA 0.201 45.307 45.100 0.010 0.000 0.629 65 G HN 0.065 8.336 8.290 0.029 0.037 0.514 66 L N 3.322 124.555 121.223 0.017 0.000 2.534 66 L HA -0.007 4.341 4.340 0.013 0.000 0.271 66 L C -0.122 176.755 176.870 0.012 0.000 1.178 66 L CA 0.617 55.467 54.840 0.016 0.000 0.907 66 L CB -0.118 41.955 42.059 0.023 0.000 1.164 66 L HN -0.123 8.018 8.230 0.025 0.104 0.482 67 S N 3.975 119.680 115.700 0.009 0.000 2.528 67 S HA 0.043 4.512 4.470 -0.003 0.000 0.277 67 S C 0.069 174.676 174.600 0.011 0.000 1.297 67 S CA -0.004 58.198 58.200 0.004 0.000 1.052 67 S CB 0.455 63.657 63.200 0.002 0.000 0.917 67 S HN 0.224 8.539 8.310 0.009 0.000 0.492 68 L N 3.291 124.518 121.223 0.007 0.000 3.141 68 L HA 0.252 4.609 4.340 0.028 0.000 0.263 68 L C -0.126 176.756 176.870 0.021 0.000 1.312 68 L CA -0.587 54.265 54.840 0.019 0.000 1.012 68 L CB -0.646 41.428 42.059 0.024 0.000 1.408 68 L HN 0.422 8.542 8.230 -0.006 0.106 0.559 69 E N -1.598 118.614 120.200 0.020 0.000 2.447 69 E HA -0.051 4.318 4.350 0.031 0.000 0.195 69 E C 0.183 176.814 176.600 0.052 0.000 1.028 69 E CA 1.336 57.754 56.400 0.031 0.000 0.876 69 E CB 0.537 30.247 29.700 0.017 0.000 0.885 69 E HN -0.223 8.084 8.360 0.015 0.062 0.500 70 S N -3.849 111.877 115.700 0.045 0.000 2.745 70 S HA 0.119 4.624 4.470 0.059 0.000 0.232 70 S C -1.386 173.239 174.600 0.040 0.000 0.804 70 S CA -0.198 58.030 58.200 0.046 0.000 1.071 70 S CB 0.489 63.710 63.200 0.035 0.000 1.480 70 S HN -0.029 8.267 8.310 0.036 0.036 0.467 71 T N 2.298 116.880 114.554 0.046 0.000 2.942 71 T HA 0.237 4.607 4.350 0.034 0.000 0.289 71 T C -1.373 173.355 174.700 0.047 0.000 1.044 71 T CA -0.644 61.480 62.100 0.040 0.000 1.023 71 T CB 2.154 71.043 68.868 0.036 0.000 1.123 71 T HN -0.667 7.605 8.240 0.054 0.000 0.512 72 T N 1.490 116.067 114.554 0.039 0.000 2.882 72 T HA 0.072 4.545 4.350 0.045 -0.097 0.287 72 T C 1.223 175.948 174.700 0.041 0.000 1.014 72 T CA -0.466 61.657 62.100 0.039 0.000 1.049 72 T CB 1.370 70.255 68.868 0.028 0.000 1.001 72 T HN 0.101 8.360 8.240 0.032 0.000 0.525 73 M N 5.864 125.489 119.600 0.042 0.000 2.065 73 M HA -0.293 4.218 4.480 0.052 0.000 0.259 73 M C 1.333 177.649 176.300 0.026 0.000 1.071 73 M CA 3.124 58.448 55.300 0.039 0.000 1.109 73 M CB -0.115 32.505 32.600 0.034 0.000 1.313 73 M HN 0.378 8.693 8.290 0.040 0.000 0.408 74 G N -1.436 107.375 108.800 0.018 0.000 2.719 74 G HA2 -0.504 3.458 3.960 0.004 0.000 0.219 74 G HA3 -0.504 3.462 3.960 0.010 0.000 0.219 74 G C 0.743 175.652 174.900 0.014 0.000 1.234 74 G CA 2.793 47.899 45.100 0.011 0.000 0.788 74 G HN -0.110 8.191 8.290 0.018 0.000 0.619 75 S N 3.078 118.789 115.700 0.018 0.000 2.378 75 S HA -0.413 4.067 4.470 0.017 0.000 0.229 75 S C 2.114 176.730 174.600 0.026 0.000 1.052 75 S CA 3.716 61.928 58.200 0.021 0.000 1.084 75 S CB -0.273 62.940 63.200 0.023 0.000 0.950 75 S HN -0.004 8.318 8.310 0.019 0.000 0.440 76 A N 0.777 123.617 122.820 0.034 0.000 1.865 76 A HA -0.319 4.032 4.320 0.050 0.000 0.217 76 A C 1.879 179.488 177.584 0.043 0.000 1.191 76 A CA 3.010 55.076 52.037 0.048 0.000 0.623 76 A CB -0.760 18.277 19.000 0.061 0.000 0.826 76 A HN -0.634 7.479 8.150 0.035 0.058 0.444 77 V N -0.208 119.719 119.914 0.021 0.000 2.231 77 V HA -0.714 3.392 4.120 -0.024 0.000 0.250 77 V C 1.915 178.009 176.094 -0.000 0.000 1.058 77 V CA 5.503 67.799 62.300 -0.008 0.000 1.022 77 V CB -0.434 31.374 31.823 -0.025 0.000 0.640 77 V HN 0.607 8.629 8.190 0.020 0.180 0.445 78 K N -0.459 119.944 120.400 0.006 0.000 2.001 78 K HA -0.447 3.873 4.320 0.001 0.000 0.223 78 K C 2.926 179.536 176.600 0.017 0.000 1.055 78 K CA 3.540 59.832 56.287 0.008 0.000 0.965 78 K CB -0.137 32.368 32.500 0.010 0.000 0.730 78 K HN -0.040 8.107 8.250 0.007 0.108 0.449 79 V N 0.087 120.017 119.914 0.027 0.000 2.324 79 V HA -0.416 3.722 4.120 0.030 0.000 0.250 79 V C 2.989 179.114 176.094 0.051 0.000 1.060 79 V CA 4.319 66.641 62.300 0.036 0.000 1.042 79 V CB -0.056 31.790 31.823 0.039 0.000 0.650 79 V HN -0.169 8.037 8.190 0.027 0.000 0.450 80 L N -2.773 118.488 121.223 0.063 0.000 2.131 80 L HA -0.308 4.118 4.340 0.144 0.000 0.210 80 L C 1.139 178.047 176.870 0.063 0.000 1.092 80 L CA 2.490 57.391 54.840 0.102 0.000 0.759 80 L CB -0.287 41.842 42.059 0.117 0.000 0.903 80 L HN 0.628 8.684 8.230 0.053 0.206 0.435 81 T N -5.531 109.036 114.554 0.022 0.000 3.092 81 T HA 0.059 4.415 4.350 0.011 0.000 0.258 81 T C -0.641 174.067 174.700 0.013 0.000 1.031 81 T CA -0.738 61.366 62.100 0.006 0.000 0.925 81 T CB 0.311 69.168 68.868 -0.018 0.000 1.036 81 T HN -0.017 7.981 8.240 0.017 0.251 0.544 82 S N 2.936 118.649 115.700 0.022 0.000 2.328 82 S HA 0.188 4.667 4.470 0.014 0.000 0.204 82 S C -2.149 172.464 174.600 0.023 0.000 1.475 82 S CA -0.640 57.571 58.200 0.019 0.000 1.148 82 S CB -0.043 63.167 63.200 0.017 0.000 1.077 82 S HN -0.422 7.672 8.310 0.030 0.233 0.479 83 S N 2.963 118.675 115.700 0.020 0.000 2.752 83 S HA 0.027 4.507 4.470 0.015 0.000 0.279 83 S C -1.375 173.233 174.600 0.014 0.000 0.949 83 S CA -0.213 57.998 58.200 0.019 0.000 0.916 83 S CB 0.758 63.973 63.200 0.025 0.000 1.157 83 S HN -0.154 8.166 8.310 0.018 0.000 0.459 84 S N 0.600 116.303 115.700 0.006 0.000 2.524 84 S HA 0.128 4.600 4.470 0.004 0.000 0.215 84 S C -0.712 173.879 174.600 -0.015 0.000 0.986 84 S CA 1.168 59.368 58.200 -0.001 0.000 0.911 84 S CB 0.715 63.914 63.200 -0.001 0.000 0.805 84 S HN 0.389 8.702 8.310 0.005 0.000 0.501 85 R N -1.331 119.155 120.500 -0.023 0.000 3.039 85 R HA 0.346 4.755 4.340 -0.078 -0.117 0.264 85 R C -1.614 174.640 176.300 -0.077 0.000 1.708 85 R CA -0.905 55.154 56.100 -0.069 0.000 1.134 85 R CB -0.466 29.786 30.300 -0.080 0.000 1.386 85 R HN -0.333 7.887 8.270 -0.009 0.045 0.477 86 L N 3.577 124.761 121.223 -0.065 0.000 2.371 86 L HA 0.193 4.540 4.340 0.011 0.000 0.272 86 L C -0.843 175.973 176.870 -0.089 0.000 1.124 86 L CA -0.568 54.256 54.840 -0.027 0.000 0.816 86 L CB 1.832 43.909 42.059 0.031 0.000 1.129 86 L HN -0.159 8.041 8.230 -0.051 0.000 0.448 87 H N 3.150 122.213 119.070 -0.011 0.000 2.645 87 H HA 0.583 5.333 4.556 -0.033 -0.214 0.257 87 H C -0.237 175.069 175.328 -0.038 0.000 1.269 87 H CA -2.072 53.961 56.048 -0.025 0.000 1.409 87 H CB 0.973 30.726 29.762 -0.015 0.000 1.434 87 H HN 0.316 8.667 8.280 0.118 0.000 0.505 88 M N 4.566 124.204 119.600 0.063 0.000 2.277 88 M HA 0.305 4.951 4.480 0.001 -0.165 0.350 88 M C -1.323 174.972 176.300 -0.009 0.000 1.180 88 M CA -0.188 55.103 55.300 -0.015 0.000 1.103 88 M CB 1.759 34.282 32.600 -0.128 0.000 1.577 88 M HN -0.291 8.008 8.290 0.014 0.000 0.459 89 M N 2.115 121.695 119.600 -0.033 0.000 2.197 89 M HA 0.640 5.360 4.480 -0.003 -0.242 0.301 89 M C -1.236 175.013 176.300 -0.086 0.000 0.987 89 M CA -3.072 52.209 55.300 -0.033 0.000 0.921 89 M CB 1.228 33.812 32.600 -0.026 0.000 1.569 89 M HN 0.772 8.935 8.290 -0.042 0.102 0.431 90 V N -1.260 118.582 119.914 -0.120 0.000 2.834 90 V HA 0.670 4.796 4.120 -0.212 -0.133 0.313 90 V C -0.941 174.990 176.094 -0.271 0.000 1.060 90 V CA -3.221 58.941 62.300 -0.230 0.000 0.989 90 V CB 2.268 33.916 31.823 -0.292 0.000 1.041 90 V HN 0.416 8.564 8.190 -0.070 0.000 0.459 91 R N 1.536 121.878 120.500 -0.265 0.000 2.288 91 R HA 0.344 4.593 4.340 -0.152 0.000 0.326 91 R C -0.880 175.286 176.300 -0.223 0.000 0.959 91 R CA -0.987 54.995 56.100 -0.195 0.000 0.834 91 R CB 1.300 31.530 30.300 -0.116 0.000 1.157 91 R HN -0.156 7.956 8.270 -0.262 0.000 0.470 92 R N 5.218 125.591 120.500 -0.211 0.000 2.532 92 R HA 0.259 4.519 4.340 -0.134 0.000 0.295 92 R C -0.595 175.709 176.300 0.008 0.000 0.968 92 R CA -0.788 55.248 56.100 -0.108 0.000 0.916 92 R CB 2.262 32.548 30.300 -0.023 0.000 1.124 92 R HN -0.275 7.908 8.270 -0.144 0.000 0.463 93 M N 1.402 121.008 119.600 0.009 0.000 2.331 93 M HA 0.357 4.851 4.480 0.023 0.000 0.266 93 M C -1.053 175.264 176.300 0.029 0.000 1.055 93 M CA -0.727 54.585 55.300 0.020 0.000 1.048 93 M CB 1.319 33.926 32.600 0.012 0.000 1.460 93 M HN 0.330 8.620 8.290 -0.001 0.000 0.519 94 G N -0.462 108.360 108.800 0.036 0.000 2.373 94 G HA2 -0.196 3.792 3.960 0.046 0.000 0.634 94 G HA3 -0.196 3.781 3.960 0.029 0.000 0.634 94 G C -1.224 173.693 174.900 0.028 0.000 1.267 94 G CA -0.827 44.295 45.100 0.036 0.000 1.008 94 G HN -0.377 7.936 8.290 0.038 0.000 0.497 95 S N -2.035 113.679 115.700 0.024 0.000 3.799 95 S HA -0.126 4.355 4.470 0.018 0.000 0.726 95 S C -1.296 173.318 174.600 0.023 0.000 1.480 95 S CA 0.057 58.270 58.200 0.020 0.000 1.488 95 S CB 0.457 63.667 63.200 0.018 0.000 0.408 95 S HN -0.161 8.163 8.310 0.023 0.000 0.868 96 G N 1.801 110.613 108.800 0.020 0.000 2.954 96 G HA2 0.141 4.115 3.960 0.024 0.000 0.290 96 G HA3 0.141 4.113 3.960 0.020 0.000 0.290 96 G C -2.044 172.866 174.900 0.017 0.000 1.574 96 G CA -0.490 44.622 45.100 0.020 0.000 1.088 96 G HN -0.017 8.283 8.290 0.017 0.000 0.557 97 P HA 0.223 4.651 4.420 0.014 0.000 0.275 97 P C -1.282 176.027 177.300 0.016 0.000 1.266 97 P CA -0.911 62.199 63.100 0.016 0.000 0.793 97 P CB 1.217 32.927 31.700 0.018 0.000 1.074 98 S N -1.170 114.538 115.700 0.013 0.000 2.599 98 S HA 0.259 4.738 4.470 0.014 0.000 0.287 98 S C -1.125 173.481 174.600 0.011 0.000 1.105 98 S CA -0.497 57.711 58.200 0.012 0.000 0.899 98 S CB 1.163 64.369 63.200 0.010 0.000 1.100 98 S HN -0.165 8.152 8.310 0.012 0.000 0.482 99 S N 0.649 116.355 115.700 0.011 0.000 2.654 99 S HA 0.895 5.370 4.470 0.009 0.000 0.283 99 S C -0.112 174.493 174.600 0.007 0.000 1.180 99 S CA -0.763 57.443 58.200 0.010 0.000 1.021 99 S CB 1.206 64.413 63.200 0.012 0.000 1.018 99 S HN 0.530 8.848 8.310 0.012 0.000 0.532 100 G N 0.000 108.803 108.800 0.005 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 100 G CA 0.000 45.102 45.100 0.003 0.000 0.502 100 G HN 0.000 8.292 8.290 0.004 0.000 0.925